Lorentz Center - Reaction Coordinates from Molecular Trajectories from 29 Aug 2016 through 2 Sep 2016
  Current Workshop  |   Overview   Back  |   Home   |   Search   |     

    Reaction Coordinates from Molecular Trajectories
    from 29 Aug 2016 through 2 Sep 2016



Computational science is playing an increasingly important role in all fields of science and engineering and is starting to pervade also the social sciences and humanities.  Enormous amounts of data are produced each day by computer simulations running on high performance computers around the world.  In many areas, the challenge no longer is to create data, but to make sense of them.  The field of statistical mechanics of complex molecular processes has been dealing with such problems for some time.  One observes transitions between long-lived states in simulation trajectories, and then has to extract useful mechanistic information from these observations.   Such mechanistic understanding is expressed in terms of models that capture the essential features of the process under study. These models should have a minimal number of degrees of freedom and should be expressed in terms of physically meaningful variables to render them understandable to humans.   Moreover, such models serve as the basis for the construction of reaction coordinates that enable in-depth studies of the process at hand, e.g. by computing the free energy and kinetics.


The main goal of the workshop is to discuss current methods and future perspectives on statistical mechanical approaches to extract information from computer simulations of complex many particle systems and gain mechanistic insight of the underlying processes. In particular, the workshop will focus on the identification of reaction coordinates and the construction of reliable and meaningful models from atomistic simulation data in a wide range of fields ranging from physics and chemistry to materials science and molecular biology.